Task 38622326

Name TYK2_A10_A04_r0_4-QUICO_ATM_OpenFF_TYK2-2-6-RND0689_0
Workunit 31573111
Created 20 Apr 2026, 16:40:55 UTC
Sent 20 Apr 2026, 16:41:00 UTC
Report deadline 25 Apr 2026, 16:41:00 UTC
Received 20 Apr 2026, 20:12:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643529
Run time 3 hours 30 min 21 sec
CPU time 3 hours 17 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,980.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.95 MB
Peak swap size 3.98 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:42:46 (3624): wrapper (7.9.26016): starting
18:42:46 (3624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
18:42:47 (3624): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:42:47 (3624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'E:\BoincDir\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'E:\BoincDir\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
22:12:05 (3624): C:/Windows/system32/cmd.exe exited; CPU time 11853.375000
22:12:05 (3624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 224748871 bytes.
Dumping objects ->
{3835525} normal block at 0x00000220C09EDB90, 48 bytes long.
 Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
{3835514} normal block at 0x00000220C0A85550, 32 bytes long.
 Data: <HOME=E:\BoincDir> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
{3835503} normal block at 0x00000220C0A85370, 32 bytes long.
 Data: <TMP=E:\BoincDir\> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 5C 
{3835492} normal block at 0x00000220C0A861B0, 32 bytes long.
 Data: <TEMP=E:\BoincDir> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
{3835481} normal block at 0x00000220C0A868D0, 32 bytes long.
 Data: <TMPDIR=E:\BoincD> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 44 
{3835450} normal block at 0x00000220BED74DD0, 48 bytes long.
 Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
..\api\boinc_api.cpp(309) : {3835437} normal block at 0x00000220BED6D690, 8 bytes long.
 Data: <   &#191;    > 00 00 17 BF 20 02 00 00 
{3833959} normal block at 0x00000220BED6CF60, 8 bytes long.
 Data: <@G&#169;&#192;    > 40 47 A9 C0 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000220BED60A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000220BED62160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000220BED75740, 16 bytes long.
 Data: <&#200;e&#215;&#190;            > C8 65 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000220BED75380, 16 bytes long.
 Data: <&#160;e&#215;&#190;            > A0 65 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000220BED71470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000220BED75EC0, 16 bytes long.
 Data: <xe&#215;&#190;            > 78 65 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000220BED75790, 16 bytes long.
 Data: <Pe&#215;&#190;            > 50 65 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000220BED76190, 16 bytes long.
 Data: <(e&#215;&#190;            > 28 65 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000220BED756F0, 16 bytes long.
 Data: < e&#215;&#190;            > 00 65 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000220BED74C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000220BED75A10, 16 bytes long.
 Data: <  &#214;&#190;            > 88 06 D6 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000220BED707B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000220BED757E0, 16 bytes long.
 Data: <` &#214;&#190;            > 60 06 D6 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220BED75330, 16 bytes long.
 Data: <8 &#214;&#190;            > 38 06 D6 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000220BED75560, 16 bytes long.
 Data: <  &#214;&#190;            > 10 06 D6 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000220BED75970, 16 bytes long.
 Data: <&#232; &#214;&#190;            > E8 05 D6 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220BED752E0, 16 bytes long.
 Data: <&#192; &#214;&#190;            > C0 05 D6 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000220BED760A0, 16 bytes long.
 Data: <  &#214;&#190;            > 98 05 D6 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000220BED716B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000220BED75510, 16 bytes long.
 Data: <p &#214;&#190;            > 70 05 D6 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000220BED60570, 320 bytes long.
 Data: < U&#215;&#190;    &#176; &#215;&#190;    > 10 55 D7 BE 20 02 00 00 B0 16 D7 BE 20 02 00 00 
{275} normal block at 0x00000220BED76000, 16 bytes long.
 Data: <&#224;d&#215;&#190;            > E0 64 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000220BED75920, 16 bytes long.
 Data: <&#184;d&#215;&#190;            > B8 64 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000220BED71350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000220BED76140, 16 bytes long.
 Data: < d&#215;&#190;            > 90 64 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000220BED714D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000220BED75880, 16 bytes long.
 Data: <&#216;c&#215;&#190;            > D8 63 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000220BED75C90, 16 bytes long.
 Data: <&#176;c&#215;&#190;            > B0 63 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000220BED75830, 16 bytes long.
 Data: < c&#215;&#190;            > 88 63 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220BED75C40, 16 bytes long.
 Data: <`c&#215;&#190;            > 60 63 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000220BED75BF0, 16 bytes long.
 Data: <8c&#215;&#190;            > 38 63 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000220BED758D0, 16 bytes long.
 Data: < c&#215;&#190;            > 10 63 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000220BED75FB0, 16 bytes long.
 Data: <pI&#215;&#190;            > 70 49 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000220BED74970, 40 bytes long.
 Data: <&#176;_&#215;&#190;    &#208;M&#215;&#190;    > B0 5F D7 BE 20 02 00 00 D0 4D D7 BE 20 02 00 00 
{261} normal block at 0x00000220BED76230, 16 bytes long.
 Data: <&#240;b&#215;&#190;            > F0 62 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000220BED75A60, 16 bytes long.
 Data: <&#200;b&#215;&#190;            > C8 62 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000220BED711D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000220BED75D80, 16 bytes long.
 Data: <&#160;b&#215;&#190;            > A0 62 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000220BED762A0, 992 bytes long.
 Data: < ]&#215;&#190;    &#208; &#215;&#190;    > 80 5D D7 BE 20 02 00 00 D0 11 D7 BE 20 02 00 00 
{93} normal block at 0x00000220BED715F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000220BED6D4B0, 16 bytes long.
 Data: < I&#215;&#190;            > 00 49 D7 BE 20 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000220BED74900, 40 bytes long.
 Data: <&#176;&#212;&#214;&#190;    &#240; &#215;&#190;    > B0 D4 D6 BE 20 02 00 00 F0 15 D7 BE 20 02 00 00 
{70} normal block at 0x00000220BED6CF10, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 12 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000220BED6D820, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 12 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000220BED6CE20, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000220BED6CEC0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000220BED6D7D0, 16 bytes long.
 Data: <P   &#246;           > 50 04 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000220BED6DD70, 16 bytes long.
 Data: <0   &#246;           > 30 04 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000220BED6D410, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000220BED6D3C0, 16 bytes long.
 Data: <    &#246;           > 10 04 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000220BED6DAA0, 16 bytes long.
 Data: <p   &#246;           > 70 04 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000220BED6D0F0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 0D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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